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Geometry for NH2CONH2 (Urea) 1A C2

1910171554
InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4) INChIKey=XSQUKJJJFZCRTK-UHFFFAOYSA-N

MP2/cc-pVTZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1491   0.0000 0.1491 0.0000
O2 0.0000 0.0000 1.3639   0.0000 1.3639 0.0000
N3 0.0000 1.1539 -0.6150   1.1529 -0.6150 -0.0485
N4 0.0000 -1.1539 -0.6150   -1.1529 -0.6150 0.0485
H5 0.2124 1.9781 -0.0803   1.9852 -0.0803 0.1291
H6 0.4408 1.1144 -1.5175   1.1319 -1.5175 0.3936
H7 -0.2124 -1.9781 -0.0803   -1.9852 -0.0803 -0.1291
H8 -0.4408 -1.1144 -1.5175   -1.1319 -1.5175 -0.3936
Atom - Atom Distances (Å)
  C1 O2 N3 N4 H5 H6 H7 H8
C1 1.2148 1.3840 1.3840 2.0026 2.0527 2.0026 2.0527
O2 1.2148 2.2908 2.2908 2.4584 3.1206 2.4584 3.1206
N3 1.3840 2.2908 2.3079 1.0051 1.0051 3.1844 2.4807
N4 1.3840 2.2908 2.3079 3.1844 2.4807 1.0051 1.0051
H5 2.0026 2.4584 1.0051 3.1844 1.6922 3.9789 3.4721
H6 2.0527 3.1206 1.0051 2.4807 1.6922 3.4721 2.3968
H7 2.0026 2.4584 3.1844 1.0051 3.9789 3.4721 1.6922
H8 2.0527 3.1206 2.4807 1.0051 3.4721 2.3968 1.6922
Maximum atom distance is 3.9789Å between atoms H5 and H7.
picture of Urea
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C1 N3 123.512 O2 C1 N4 123.512
N3 C1 N4 112.976
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 112.948 C1 N3 H6 117.572
C1 N4 H7 112.948 C1 N4 H8 117.572
H5 N3 H6 114.662 H7 N4 H8 114.662

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.